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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiCl (Clorosilylidyne)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 0.567
CBS-Q 1.247

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -5.754 1.410 0.794 1.452 0.882 0.882 1.051 1.000 1.000 0.730 0.898 0.789 0.763 0.837 1.019 0.910 0.889 0.738
density functional LSDA -3.747 6.963 1.403 1.884 1.523 1.523 1.822 1.744 1.744 1.436   1.417 1.536   1.819      
SVWN   1.815         1.822       1.641              
BLYP   1.122 0.728 1.207 0.860 0.860 1.215 1.105 1.105 0.777   0.748 0.871          
B1B95 -3.779 5.918 0.948 1.439 1.020 1.025 1.262 1.176 1.176 0.922   0.933 0.968   1.250      
B3LYP -4.003 1.424 0.977 1.494 1.094 1.095 1.384 1.301 1.301 0.996 1.188 0.992 1.075 1.192 1.375 1.304 1.286 1.051
B3LYPultrafine         1.094                          
B3PW91   1.611 1.154 1.643 1.239 1.239 1.456 1.400 1.400 1.130   1.151 1.194          
mPW1PW91 -5.126 1.656 1.158 1.658 1.271 1.271 1.485 1.423 1.394 1.128   1.182 1.215          
M06-2X     1.089   1.089                          
PBEPBE   1.411 1.004 1.470 1.114 1.114 1.400 1.308 1.308 1.020   1.011 1.091          
PBE1PBE         1.221                          
HSEh1PBE   1.585     1.211   1.437           1.158          
TPSSh         1.209   1.419     1.102     1.155          
wB97X-D     1.054   1.140   1.359   1.286   1.187 1.359 1.091     1.266    
B97D3   1.370     1.038       1.214             1.243    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   1.166 0.664 1.250 0.797 0.797 1.043 0.957 0.957 0.940 0.911 0.824 1.006 1.159 1.287 1.257 1.257  
MP2=FULL   1.164     0.788 0.788 1.034 0.948 0.948     0.818   1.139       0.949
MP3         0.792                          
MP3=FULL         0.783   1.028                      
MP4         0.745                          
B2PLYP         0.921               0.977          
Configuration interaction CID         0.793     0.944                    
CISD         0.786                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.092     0.761 0.761 1.011 0.921 0.921     0.811 1.012          
QCISD(T)         0.735                          
Coupled Cluster CCD         0.772     0.930       0.822            
CCSD         0.767                          
CCSD(T)                       0.786 1.019   1.283 1.276    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.520 0.883 1.533 0.925 1.417 1.286
density functional B3LYP 1.605 1.159 1.595 1.167 1.466 1.321
Moller Plesset perturbation MP2 1.295 0.913 1.346 0.970 1.122 1.027
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.